REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3bbx_1_T DATA FIRST_RESID 1 DATA SEQUENCE MIREERLLKV LRAPHVSEKA STAMEKSNTI VLKVAKDATK AEIKAAVQKL DATA SEQUENCE FEVEVEVVNT LVVKGKVKRH GQRIGRRSDW KKAYVTLKEG QNLDFVGGA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.304 176.300 0.007 0.000 1.140 1 M CA 0.000 55.304 55.300 0.007 0.000 0.988 1 M CB 0.000 32.605 32.600 0.009 0.000 1.302 2 I N 2.406 122.981 120.570 0.007 0.000 3.555 2 I HA 0.241 4.411 4.170 -0.000 0.000 0.343 2 I C 1.290 177.412 176.117 0.008 0.000 1.426 2 I CA 0.130 61.434 61.300 0.007 0.000 1.157 2 I CB -0.646 37.358 38.000 0.007 0.000 1.526 2 I HN 0.666 nan 8.210 nan 0.000 0.461 3 R N 1.812 122.317 120.500 0.009 0.000 2.285 3 R HA -0.086 4.254 4.340 -0.000 0.000 0.213 3 R C 0.668 176.974 176.300 0.010 0.000 1.068 3 R CA 0.381 56.487 56.100 0.010 0.000 1.004 3 R CB 0.143 30.449 30.300 0.010 0.000 0.873 3 R HN 0.397 nan 8.270 nan 0.000 0.467 4 E N 1.477 121.682 120.200 0.008 0.000 2.341 4 E HA -0.102 4.248 4.350 -0.000 0.000 0.256 4 E C 0.032 176.637 176.600 0.008 0.000 1.125 4 E CA 0.480 56.885 56.400 0.008 0.000 0.939 4 E CB 0.269 29.973 29.700 0.006 0.000 0.991 4 E HN 0.424 nan 8.360 nan 0.000 0.458 5 E N 3.172 123.378 120.200 0.009 0.000 0.924 5 E HA -0.064 4.286 4.350 -0.000 0.000 0.133 5 E C -0.018 176.589 176.600 0.011 0.000 2.473 5 E CA -0.461 55.945 56.400 0.010 0.000 1.483 5 E CB -0.151 29.556 29.700 0.011 0.000 0.662 5 E HN 0.415 nan 8.360 nan 0.000 0.900 6 R N 0.465 120.972 120.500 0.013 0.000 2.548 6 R HA 0.381 4.721 4.340 -0.000 0.000 0.449 6 R C 0.788 177.098 176.300 0.017 0.000 0.928 6 R CA -0.272 55.837 56.100 0.014 0.000 1.107 6 R CB -0.132 30.177 30.300 0.015 0.000 1.557 6 R HN 0.167 nan 8.270 nan 0.000 0.584 7 L N 1.829 123.062 121.223 0.017 0.000 2.456 7 L HA -0.134 4.206 4.340 -0.000 0.000 0.225 7 L C 1.818 178.703 176.870 0.024 0.000 1.142 7 L CA 1.565 56.418 54.840 0.022 0.000 0.796 7 L CB -0.411 41.661 42.059 0.021 0.000 0.920 7 L HN 0.479 nan 8.230 nan 0.000 0.446 8 L N -1.458 119.776 121.223 0.019 0.000 1.956 8 L HA -0.227 4.113 4.340 -0.000 0.000 0.216 8 L C 1.010 177.893 176.870 0.021 0.000 1.073 8 L CA 1.621 56.471 54.840 0.017 0.000 0.762 8 L CB -0.763 41.304 42.059 0.013 0.000 0.889 8 L HN 0.131 nan 8.230 nan 0.000 0.433 9 K N -0.001 120.413 120.400 0.023 0.000 3.146 9 K HA 0.267 4.587 4.320 -0.000 0.000 0.168 9 K C 0.629 177.245 176.600 0.028 0.000 1.075 9 K CA -0.119 56.184 56.287 0.027 0.000 0.843 9 K CB 1.415 33.928 32.500 0.022 0.000 1.002 9 K HN 0.120 nan 8.250 nan 0.000 0.597 10 V N -1.308 118.625 119.914 0.031 0.000 2.725 10 V HA 0.040 4.160 4.120 -0.000 0.000 0.247 10 V C 0.784 176.892 176.094 0.023 0.000 1.058 10 V CA 0.155 62.470 62.300 0.025 0.000 1.080 10 V CB -0.823 31.014 31.823 0.022 0.000 0.713 10 V HN 0.357 nan 8.190 nan 0.000 0.465 11 L N 0.808 122.054 121.223 0.039 0.000 2.334 11 L HA 0.914 5.254 4.340 -0.000 0.000 0.270 11 L C -0.411 176.491 176.870 0.053 0.000 1.018 11 L CA -0.914 53.950 54.840 0.041 0.000 0.811 11 L CB 1.693 43.796 42.059 0.073 0.000 1.271 11 L HN 0.548 nan 8.230 nan 0.000 0.443 12 R N 2.243 122.766 120.500 0.039 0.000 3.197 12 R HA 0.644 4.984 4.340 -0.000 0.000 0.261 12 R C -1.056 175.248 176.300 0.008 0.000 1.015 12 R CA -0.480 55.643 56.100 0.038 0.000 0.949 12 R CB 0.036 30.350 30.300 0.024 0.000 1.256 12 R HN 2.194 nan 8.270 nan 0.000 0.514 13 A N 1.228 124.060 122.820 0.021 0.000 2.434 13 A HA -0.100 4.220 4.320 -0.000 0.000 0.685 13 A C -2.531 175.040 177.584 -0.021 0.000 0.145 13 A CA 0.323 52.358 52.037 -0.004 0.000 0.062 13 A CB -0.988 17.991 19.000 -0.035 0.000 3.970 13 A HN 0.676 nan 8.150 nan 0.000 0.548 14 P HA 0.351 nan 4.420 nan 0.000 0.320 14 P C 1.144 178.454 177.300 0.017 0.000 1.421 14 P CA 0.939 64.034 63.100 -0.008 0.000 0.868 14 P CB 0.325 32.035 31.700 0.016 0.000 2.140 15 H N -3.370 115.621 119.070 -0.132 0.000 2.322 15 H HA 0.009 4.565 4.556 -0.000 0.000 0.154 15 H C -0.006 175.250 175.328 -0.120 0.000 0.927 15 H CA 0.263 56.210 56.048 -0.168 0.000 0.678 15 H CB 0.624 30.262 29.762 -0.206 0.000 0.658 15 H HN -0.059 nan 8.280 nan 0.000 0.433 16 V N 3.164 123.066 119.914 -0.020 0.000 5.257 16 V HA -0.273 3.847 4.120 -0.000 0.000 0.265 16 V C 0.175 176.199 176.094 -0.117 0.000 0.646 16 V CA 1.486 63.752 62.300 -0.057 0.000 0.650 16 V CB -1.395 30.396 31.823 -0.052 0.000 0.424 16 V HN 0.488 nan 8.190 nan 0.000 0.862 17 S N 0.307 115.922 115.700 -0.142 0.000 2.646 17 S HA 0.417 4.887 4.470 -0.000 0.000 0.273 17 S C 1.041 175.600 174.600 -0.067 0.000 1.168 17 S CA 0.394 58.486 58.200 -0.179 0.000 1.013 17 S CB 1.702 64.760 63.200 -0.235 0.000 1.098 17 S HN 0.822 nan 8.310 nan 0.000 0.544 18 E N 0.598 120.771 120.200 -0.045 0.000 2.150 18 E HA -0.060 4.290 4.350 -0.000 0.000 0.193 18 E C 1.577 178.185 176.600 0.013 0.000 0.985 18 E CA 1.325 57.718 56.400 -0.012 0.000 0.814 18 E CB -0.043 29.656 29.700 -0.001 0.000 0.752 18 E HN 0.413 nan 8.360 nan 0.000 0.466 19 K N 0.663 121.083 120.400 0.033 0.000 2.211 19 K HA -0.014 4.306 4.320 -0.000 0.000 0.204 19 K C 0.637 177.267 176.600 0.049 0.000 1.047 19 K CA 0.825 57.152 56.287 0.067 0.000 0.935 19 K CB -0.670 31.898 32.500 0.114 0.000 0.728 19 K HN 0.220 nan 8.250 nan 0.000 0.452 20 A N 1.079 123.914 122.820 0.025 0.000 2.540 20 A HA 0.145 4.465 4.320 -0.000 0.000 0.239 20 A C 1.015 178.606 177.584 0.011 0.000 1.061 20 A CA 0.708 52.752 52.037 0.012 0.000 0.758 20 A CB 0.106 19.104 19.000 -0.004 0.000 0.991 20 A HN 0.329 nan 8.150 nan 0.000 0.502 21 S N 0.286 115.993 115.700 0.011 0.000 2.378 21 S HA -0.225 4.245 4.470 -0.000 0.000 0.240 21 S C 1.478 176.086 174.600 0.013 0.000 1.229 21 S CA 2.333 60.538 58.200 0.008 0.000 1.607 21 S CB -1.578 61.623 63.200 0.002 0.000 2.074 21 S HN 1.079 nan 8.310 nan 0.000 0.620 22 T N 0.317 114.882 114.554 0.019 0.000 3.054 22 T HA 0.357 4.707 4.350 -0.000 0.000 0.259 22 T C 1.323 176.041 174.700 0.029 0.000 1.092 22 T CA 0.898 63.011 62.100 0.022 0.000 1.121 22 T CB 0.011 68.894 68.868 0.025 0.000 0.912 22 T HN 0.653 nan 8.240 nan 0.000 0.489 23 A N 0.900 123.744 122.820 0.041 0.000 2.579 23 A HA 0.553 4.873 4.320 -0.000 0.000 0.273 23 A C 0.266 177.873 177.584 0.037 0.000 1.363 23 A CA -0.230 51.838 52.037 0.052 0.000 0.953 23 A CB -0.650 18.410 19.000 0.099 0.000 1.034 23 A HN 0.291 nan 8.150 nan 0.000 0.536 24 M N 0.574 120.187 119.600 0.022 0.000 2.027 24 M HA 0.363 4.843 4.480 -0.000 0.000 0.329 24 M C 0.268 176.573 176.300 0.009 0.000 0.971 24 M CA -0.075 55.234 55.300 0.015 0.000 0.933 24 M CB 1.329 33.935 32.600 0.011 0.000 1.392 24 M HN 0.431 nan 8.290 nan 0.000 0.394 25 E N 2.344 122.549 120.200 0.007 0.000 3.686 25 E HA 0.243 4.593 4.350 -0.000 0.000 0.357 25 E C 1.116 177.718 176.600 0.003 0.000 0.562 25 E CA 0.609 57.011 56.400 0.004 0.000 2.008 25 E CB 0.217 29.917 29.700 0.001 0.000 2.161 25 E HN 0.417 nan 8.360 nan 0.000 0.464 26 K N -0.351 120.049 120.400 0.001 0.000 2.211 26 K HA -0.004 4.316 4.320 -0.000 0.000 0.204 26 K C 0.286 176.886 176.600 0.001 0.000 1.047 26 K CA 1.320 57.608 56.287 0.000 0.000 0.935 26 K CB -0.146 32.353 32.500 -0.001 0.000 0.728 26 K HN 0.028 nan 8.250 nan 0.000 0.452 27 S N 0.206 115.907 115.700 0.002 0.000 2.720 27 S HA 0.297 4.767 4.470 -0.000 0.000 0.278 27 S C -1.410 173.192 174.600 0.004 0.000 1.172 27 S CA -1.028 57.173 58.200 0.002 0.000 1.019 27 S CB 0.296 63.495 63.200 -0.001 0.000 1.049 27 S HN 0.436 nan 8.310 nan 0.000 0.483 28 N N 2.375 121.076 118.700 0.002 0.000 2.441 28 N HA 0.206 4.946 4.740 -0.000 0.000 0.251 28 N C 0.815 176.323 175.510 -0.004 0.000 1.242 28 N CA 0.320 53.370 53.050 0.001 0.000 0.898 28 N CB 0.737 39.222 38.487 -0.004 0.000 1.100 28 N HN 0.762 nan 8.380 nan 0.000 0.443 29 T N -1.017 113.538 114.554 0.002 0.000 2.548 29 T HA 0.714 5.064 4.350 -0.000 0.000 0.214 29 T C -0.247 174.427 174.700 -0.043 0.000 0.873 29 T CA -0.378 61.721 62.100 -0.000 0.000 1.180 29 T CB 0.805 69.713 68.868 0.067 0.000 1.960 29 T HN 0.379 nan 8.240 nan 0.000 0.505 30 I N -2.023 118.515 120.570 -0.054 0.000 3.289 30 I HA 0.503 4.673 4.170 -0.000 0.000 0.319 30 I C -0.485 175.509 176.117 -0.204 0.000 1.340 30 I CA -0.645 60.578 61.300 -0.129 0.000 0.903 30 I CB 1.732 39.614 38.000 -0.196 0.000 1.291 30 I HN 0.566 nan 8.210 nan 0.000 0.496 31 V N -0.578 119.183 119.914 -0.256 0.000 3.914 31 V HA 0.518 4.638 4.120 -0.000 0.000 0.187 31 V C -0.733 175.147 176.094 -0.357 0.000 1.258 31 V CA -0.449 61.607 62.300 -0.407 0.000 1.298 31 V CB -0.546 31.028 31.823 -0.416 0.000 1.453 31 V HN 0.601 nan 8.190 nan 0.000 0.553 32 L N 1.102 122.161 121.223 -0.273 0.000 0.917 32 L HA -0.166 4.174 4.340 -0.000 0.000 0.366 32 L C 0.543 177.258 176.870 -0.259 0.000 1.004 32 L CA 0.815 55.532 54.840 -0.204 0.000 1.219 32 L CB -0.663 41.302 42.059 -0.157 0.000 0.252 32 L HN 0.565 nan 8.230 nan 0.000 0.192 33 K N 2.257 122.530 120.400 -0.211 0.000 2.790 33 K HA 0.256 4.576 4.320 -0.000 0.000 0.229 33 K C 0.083 176.607 176.600 -0.126 0.000 1.040 33 K CA -0.285 55.856 56.287 -0.243 0.000 1.211 33 K CB 0.040 32.398 32.500 -0.237 0.000 1.002 33 K HN 0.435 nan 8.250 nan 0.000 0.479 34 V N 2.159 122.011 119.914 -0.104 0.000 2.988 34 V HA -0.251 3.869 4.120 -0.000 0.000 0.272 34 V C 0.861 176.951 176.094 -0.007 0.000 1.539 34 V CA 0.603 62.875 62.300 -0.046 0.000 1.508 34 V CB -0.373 31.419 31.823 -0.051 0.000 0.887 34 V HN 0.518 nan 8.190 nan 0.000 0.522 35 A N 5.422 128.251 122.820 0.014 0.000 2.520 35 A HA 0.109 4.429 4.320 -0.000 0.000 0.235 35 A C 1.546 179.155 177.584 0.041 0.000 1.065 35 A CA 0.224 52.282 52.037 0.035 0.000 0.764 35 A CB 0.037 19.056 19.000 0.031 0.000 1.002 35 A HN 0.936 nan 8.150 nan 0.000 0.502 36 K N 0.577 121.012 120.400 0.059 0.000 2.173 36 K HA -0.193 4.127 4.320 -0.000 0.000 0.207 36 K C -0.281 176.343 176.600 0.040 0.000 1.046 36 K CA 2.017 58.339 56.287 0.058 0.000 0.929 36 K CB -0.183 32.351 32.500 0.057 0.000 0.720 36 K HN 0.910 nan 8.250 nan 0.000 0.453 37 D N -1.550 118.869 120.400 0.032 0.000 2.400 37 D HA 0.283 4.923 4.640 -0.000 0.000 0.272 37 D C -0.280 176.032 176.300 0.020 0.000 1.220 37 D CA -0.355 53.660 54.000 0.024 0.000 0.897 37 D CB 1.091 41.904 40.800 0.022 0.000 1.134 37 D HN -0.001 nan 8.370 nan 0.000 0.507 38 A N 1.703 124.534 122.820 0.017 0.000 2.456 38 A HA 0.470 4.790 4.320 -0.000 0.000 0.237 38 A C 0.939 178.530 177.584 0.012 0.000 1.217 38 A CA 0.647 52.693 52.037 0.014 0.000 0.962 38 A CB -0.347 18.659 19.000 0.011 0.000 1.079 38 A HN 1.081 nan 8.150 nan 0.000 0.536 39 T N -1.664 112.898 114.554 0.012 0.000 0.541 39 T HA -0.283 4.067 4.350 -0.000 0.000 0.774 39 T C 0.621 175.326 174.700 0.009 0.000 0.992 39 T CA 1.600 63.707 62.100 0.011 0.000 4.077 39 T CB -0.842 68.033 68.868 0.010 0.000 2.303 39 T HN 0.426 nan 8.240 nan 0.000 0.398 40 K N 0.491 120.896 120.400 0.008 0.000 2.121 40 K HA 0.454 4.774 4.320 -0.000 0.000 0.203 40 K C 2.993 179.596 176.600 0.004 0.000 1.041 40 K CA 0.786 57.076 56.287 0.006 0.000 0.969 40 K CB -0.641 31.863 32.500 0.007 0.000 0.799 40 K HN 0.688 nan 8.250 nan 0.000 0.456 41 A N 2.066 124.890 122.820 0.005 0.000 1.873 41 A HA -0.274 4.046 4.320 -0.000 0.000 0.218 41 A C 1.955 179.543 177.584 0.007 0.000 1.193 41 A CA 1.925 53.966 52.037 0.006 0.000 0.629 41 A CB -0.651 18.352 19.000 0.006 0.000 0.826 41 A HN 0.324 nan 8.150 nan 0.000 0.447 42 E N -0.736 119.469 120.200 0.008 0.000 2.118 42 E HA -0.175 4.175 4.350 -0.000 0.000 0.195 42 E C 1.910 178.517 176.600 0.011 0.000 0.992 42 E CA 1.088 57.495 56.400 0.011 0.000 0.804 42 E CB -0.198 29.509 29.700 0.012 0.000 0.741 42 E HN 0.547 nan 8.360 nan 0.000 0.458 43 I N 1.241 121.814 120.570 0.005 0.000 2.202 43 I HA -0.251 3.919 4.170 -0.000 0.000 0.242 43 I C 2.391 178.505 176.117 -0.005 0.000 1.091 43 I CA 1.357 62.656 61.300 -0.003 0.000 1.368 43 I CB -0.864 37.129 38.000 -0.013 0.000 1.058 43 I HN 0.066 nan 8.210 nan 0.000 0.410 44 K N 0.997 121.394 120.400 -0.004 0.000 2.074 44 K HA -0.204 4.116 4.320 -0.000 0.000 0.209 44 K C 2.091 178.694 176.600 0.005 0.000 1.048 44 K CA 1.940 58.224 56.287 -0.004 0.000 0.926 44 K CB -0.039 32.461 32.500 -0.001 0.000 0.713 44 K HN 0.286 nan 8.250 nan 0.000 0.444 45 A N 0.498 123.325 122.820 0.012 0.000 1.970 45 A HA 0.060 4.380 4.320 -0.000 0.000 0.216 45 A C 2.252 179.857 177.584 0.034 0.000 1.170 45 A CA 1.338 53.388 52.037 0.021 0.000 0.645 45 A CB -0.618 18.393 19.000 0.018 0.000 0.816 45 A HN 0.456 nan 8.150 nan 0.000 0.447 46 A N 0.018 122.859 122.820 0.036 0.000 1.873 46 A HA -0.122 4.198 4.320 -0.000 0.000 0.218 46 A C 2.015 179.661 177.584 0.103 0.000 1.193 46 A CA 2.134 54.207 52.037 0.061 0.000 0.629 46 A CB -1.147 17.885 19.000 0.054 0.000 0.826 46 A HN 0.688 nan 8.150 nan 0.000 0.447 47 V N 0.535 120.494 119.914 0.076 0.000 3.444 47 V HA -0.171 3.949 4.120 -0.000 0.000 0.271 47 V C 2.330 178.490 176.094 0.111 0.000 1.188 47 V CA 1.830 64.192 62.300 0.103 0.000 1.168 47 V CB -1.129 30.654 31.823 -0.067 0.000 0.810 47 V HN 0.780 nan 8.190 nan 0.000 0.500 48 Q N 1.793 121.638 119.800 0.075 0.000 1.961 48 Q HA -0.099 4.241 4.340 -0.000 0.000 0.197 48 Q C 2.134 178.176 176.000 0.069 0.000 0.977 48 Q CA 1.801 57.640 55.803 0.060 0.000 0.830 48 Q CB -0.477 28.284 28.738 0.037 0.000 0.896 48 Q HN 0.430 nan 8.270 nan 0.000 0.437 49 K N -0.515 119.921 120.400 0.059 0.000 2.063 49 K HA -0.053 4.267 4.320 -0.000 0.000 0.208 49 K C 0.279 176.911 176.600 0.054 0.000 1.048 49 K CA 0.672 56.987 56.287 0.046 0.000 0.928 49 K CB -0.037 32.483 32.500 0.034 0.000 0.713 49 K HN 0.192 nan 8.250 nan 0.000 0.442 50 L N -0.493 120.783 121.223 0.089 0.000 2.400 50 L HA 0.171 4.511 4.340 -0.000 0.000 0.264 50 L C 0.985 177.984 176.870 0.215 0.000 1.061 50 L CA 0.237 55.121 54.840 0.075 0.000 0.799 50 L CB 0.016 42.104 42.059 0.049 0.000 1.240 50 L HN 0.312 nan 8.230 nan 0.000 0.461 51 F N -1.397 118.559 119.950 0.010 0.000 2.700 51 F HA -0.363 4.164 4.527 -0.000 0.000 0.511 51 F C 1.137 176.946 175.800 0.016 0.000 0.534 51 F CA 1.346 59.354 58.000 0.013 0.000 0.872 51 F CB -1.076 37.928 39.000 0.007 0.000 1.625 51 F HN 0.774 nan 8.300 nan 0.000 0.264 52 E N -0.879 119.428 120.200 0.177 0.000 2.199 52 E HA -0.085 4.265 4.350 -0.000 0.000 0.208 52 E C -0.347 176.317 176.600 0.106 0.000 1.310 52 E CA 0.442 56.907 56.400 0.107 0.000 0.709 52 E CB -2.218 27.522 29.700 0.067 0.000 1.127 52 E HN 0.528 nan 8.360 nan 0.000 0.354 53 V N -3.239 116.741 119.914 0.111 0.000 3.046 53 V HA 0.532 4.652 4.120 -0.000 0.000 0.316 53 V C 0.146 176.264 176.094 0.039 0.000 1.104 53 V CA -1.131 61.210 62.300 0.069 0.000 1.006 53 V CB 2.175 34.032 31.823 0.056 0.000 1.058 53 V HN 0.205 nan 8.190 nan 0.000 0.440 54 E N 1.087 121.300 120.200 0.022 0.000 2.055 54 E HA 0.506 4.855 4.350 -0.000 0.000 0.274 54 E C -1.120 175.480 176.600 -0.000 0.000 0.949 54 E CA -0.470 55.937 56.400 0.013 0.000 0.775 54 E CB 1.837 31.545 29.700 0.013 0.000 1.097 54 E HN 0.630 nan 8.360 nan 0.000 0.404 55 V N 4.357 124.268 119.914 -0.005 0.000 2.498 55 V HA 0.012 4.132 4.120 -0.000 0.000 0.279 55 V C 1.197 177.286 176.094 -0.008 0.000 1.048 55 V CA -0.172 62.119 62.300 -0.014 0.000 0.967 55 V CB 1.307 33.117 31.823 -0.021 0.000 0.988 55 V HN 0.720 nan 8.190 nan 0.000 0.473 56 E N 2.912 123.107 120.200 -0.009 0.000 2.024 56 E HA 0.094 4.444 4.350 -0.000 0.000 0.190 56 E C 0.134 176.731 176.600 -0.006 0.000 0.974 56 E CA 1.085 57.481 56.400 -0.006 0.000 0.810 56 E CB 0.446 30.142 29.700 -0.006 0.000 0.775 56 E HN 0.551 nan 8.360 nan 0.000 0.453 57 V N -0.119 119.791 119.914 -0.006 0.000 3.181 57 V HA 0.424 4.544 4.120 -0.000 0.000 0.308 57 V C -0.187 175.907 176.094 -0.001 0.000 1.214 57 V CA -0.924 61.374 62.300 -0.005 0.000 1.053 57 V CB 2.226 34.045 31.823 -0.007 0.000 1.069 57 V HN -0.118 nan 8.190 nan 0.000 0.441 58 V N 0.418 120.334 119.914 0.003 0.000 3.074 58 V HA 0.666 4.786 4.120 -0.000 0.000 0.314 58 V C -0.119 175.989 176.094 0.023 0.000 1.117 58 V CA -0.415 61.893 62.300 0.014 0.000 1.014 58 V CB 2.163 33.989 31.823 0.005 0.000 1.057 58 V HN 0.963 nan 8.190 nan 0.000 0.438 59 N N -0.037 118.694 118.700 0.051 0.000 3.400 59 N HA 0.157 4.897 4.740 -0.000 0.000 0.246 59 N C 0.412 175.965 175.510 0.071 0.000 1.034 59 N CA 1.272 54.355 53.050 0.055 0.000 1.158 59 N CB 0.545 39.066 38.487 0.056 0.000 1.349 59 N HN 1.092 nan 8.380 nan 0.000 0.865 60 T N 0.208 114.836 114.554 0.123 0.000 0.541 60 T HA -0.135 4.215 4.350 -0.000 0.000 0.774 60 T C -0.090 174.661 174.700 0.085 0.000 0.992 60 T CA 1.231 63.381 62.100 0.084 0.000 4.077 60 T CB -1.071 67.816 68.868 0.032 0.000 2.303 60 T HN 0.448 nan 8.240 nan 0.000 0.398 61 L N -0.290 120.974 121.223 0.070 0.000 3.209 61 L HA 0.881 5.221 4.340 -0.000 0.000 0.226 61 L C 1.394 178.305 176.870 0.069 0.000 1.215 61 L CA -0.153 54.730 54.840 0.071 0.000 1.507 61 L CB -0.194 41.922 42.059 0.095 0.000 1.630 61 L HN 1.433 nan 8.230 nan 0.000 0.490 62 V N -3.801 116.164 119.914 0.085 0.000 3.177 62 V HA 0.470 4.590 4.120 -0.000 0.000 0.220 62 V C 0.891 177.077 176.094 0.153 0.000 1.395 62 V CA 0.237 62.598 62.300 0.101 0.000 1.317 62 V CB 0.692 32.558 31.823 0.071 0.000 1.148 62 V HN 1.530 nan 8.190 nan 0.000 0.499 63 V N 2.292 122.292 119.914 0.143 0.000 3.727 63 V HA -0.051 4.069 4.120 -0.000 0.000 0.527 63 V C -0.641 175.516 176.094 0.104 0.000 0.682 63 V CA 1.083 63.490 62.300 0.179 0.000 2.082 63 V CB -0.188 31.839 31.823 0.339 0.000 2.487 63 V HN 0.843 nan 8.190 nan 0.000 0.516 64 K N 5.778 126.181 120.400 0.006 0.000 2.259 64 K HA 0.668 4.988 4.320 -0.000 0.000 0.252 64 K C 0.775 177.256 176.600 -0.199 0.000 0.936 64 K CA 0.093 56.315 56.287 -0.108 0.000 0.810 64 K CB 1.832 34.294 32.500 -0.063 0.000 1.143 64 K HN 0.851 nan 8.250 nan 0.000 0.427 65 G N 1.572 110.171 108.800 -0.334 0.000 2.707 65 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.192 65 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.192 65 G C -0.298 174.496 174.900 -0.177 0.000 1.471 65 G CA 0.961 45.855 45.100 -0.342 0.000 0.865 65 G HN 0.597 nan 8.290 nan 0.000 0.529 66 K N -2.439 117.876 120.400 -0.142 0.000 5.060 66 K HA 0.075 4.395 4.320 -0.000 0.000 0.853 66 K C -1.297 175.265 176.600 -0.064 0.000 2.146 66 K CA 0.735 56.971 56.287 -0.085 0.000 1.596 66 K CB -1.272 31.190 32.500 -0.064 0.000 2.929 66 K HN 1.441 nan 8.250 nan 0.000 0.155 67 V N 3.322 123.208 119.914 -0.047 0.000 3.062 67 V HA 0.670 4.790 4.120 -0.000 0.000 0.261 67 V C -1.734 174.350 176.094 -0.017 0.000 1.772 67 V CA -0.148 62.135 62.300 -0.029 0.000 0.967 67 V CB 1.706 33.512 31.823 -0.029 0.000 1.331 67 V HN 1.156 nan 8.190 nan 0.000 0.459 68 K N 4.903 125.299 120.400 -0.007 0.000 2.130 68 K HA 0.919 5.239 4.320 -0.000 0.000 0.268 68 K C -0.616 175.997 176.600 0.022 0.000 0.983 68 K CA -0.387 55.902 56.287 0.004 0.000 0.893 68 K CB 1.610 34.110 32.500 -0.000 0.000 1.066 68 K HN 0.640 nan 8.250 nan 0.000 0.450 69 R N 1.937 122.468 120.500 0.052 0.000 2.808 69 R HA 0.334 4.674 4.340 -0.000 0.000 0.254 69 R C -2.076 174.316 176.300 0.154 0.000 1.145 69 R CA -0.537 55.603 56.100 0.068 0.000 1.066 69 R CB 0.258 30.580 30.300 0.038 0.000 1.268 69 R HN 1.091 nan 8.270 nan 0.000 0.447 70 H N -0.171 118.894 119.070 -0.008 0.000 2.894 70 H HA 0.263 4.819 4.556 -0.000 0.000 0.282 70 H C 0.858 176.183 175.328 -0.005 0.000 1.448 70 H CA 0.343 56.387 56.048 -0.007 0.000 1.158 70 H CB 0.988 30.745 29.762 -0.008 0.000 1.818 70 H HN 0.586 nan 8.280 nan 0.000 0.493 71 G N -0.462 108.182 108.800 -0.261 0.000 2.498 71 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.219 71 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.219 71 G C 0.336 175.269 174.900 0.056 0.000 1.119 71 G CA 1.501 46.545 45.100 -0.093 0.000 0.766 71 G HN 0.553 nan 8.290 nan 0.000 0.552 72 Q N -2.630 117.277 119.800 0.177 0.000 2.093 72 Q HA 0.312 4.652 4.340 -0.000 0.000 0.159 72 Q C 0.592 176.653 176.000 0.101 0.000 0.589 72 Q CA -0.391 55.484 55.803 0.120 0.000 0.849 72 Q CB 1.104 29.907 28.738 0.108 0.000 1.103 72 Q HN 0.185 nan 8.270 nan 0.000 0.346 73 R N 0.469 121.025 120.500 0.093 0.000 3.189 73 R HA 0.283 4.623 4.340 -0.000 0.000 0.222 73 R C -1.331 174.910 176.300 -0.099 0.000 1.735 73 R CA 0.122 56.231 56.100 0.015 0.000 1.129 73 R CB 0.348 30.647 30.300 -0.001 0.000 1.549 73 R HN 0.210 nan 8.270 nan 0.000 0.525 74 I N 0.354 120.849 120.570 -0.126 0.000 3.263 74 I HA 0.540 4.710 4.170 -0.000 0.000 0.285 74 I C 0.861 176.935 176.117 -0.072 0.000 0.679 74 I CA 0.813 61.967 61.300 -0.244 0.000 2.897 74 I CB -0.423 37.141 38.000 -0.728 0.000 1.538 74 I HN 0.665 nan 8.210 nan 0.000 0.520 75 G N 2.417 111.222 108.800 0.009 0.000 2.801 75 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.686 75 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.686 75 G C -0.425 174.472 174.900 -0.006 0.000 1.507 75 G CA -0.031 45.091 45.100 0.038 0.000 0.980 75 G HN 0.642 nan 8.290 nan 0.000 0.589 76 R N -0.291 120.203 120.500 -0.009 0.000 3.015 76 R HA 0.626 4.966 4.340 -0.000 0.000 0.258 76 R C 1.048 177.317 176.300 -0.051 0.000 1.172 76 R CA -0.934 55.148 56.100 -0.031 0.000 1.003 76 R CB 1.082 31.366 30.300 -0.027 0.000 1.326 76 R HN 0.724 nan 8.270 nan 0.000 0.449 77 R N -0.697 119.763 120.500 -0.066 0.000 2.745 77 R HA 0.231 4.571 4.340 -0.000 0.000 0.251 77 R C -0.097 176.122 176.300 -0.133 0.000 1.257 77 R CA 0.698 56.736 56.100 -0.104 0.000 1.102 77 R CB 0.389 30.630 30.300 -0.098 0.000 1.151 77 R HN 0.626 nan 8.270 nan 0.000 0.571 78 S N -1.374 114.202 115.700 -0.207 0.000 3.102 78 S HA 0.052 4.522 4.470 -0.000 0.000 0.265 78 S C -1.077 173.347 174.600 -0.293 0.000 1.072 78 S CA 0.204 58.248 58.200 -0.259 0.000 0.946 78 S CB 0.163 63.135 63.200 -0.380 0.000 0.901 78 S HN 0.918 nan 8.310 nan 0.000 0.437 79 D N -0.802 119.372 120.400 -0.376 0.000 10.820 79 D HA -0.147 4.493 4.640 -0.000 0.000 0.345 79 D C -0.866 175.301 176.300 -0.222 0.000 3.128 79 D CA 0.535 54.384 54.000 -0.252 0.000 2.682 79 D CB -0.896 39.851 40.800 -0.088 0.000 1.197 79 D HN 0.301 nan 8.370 nan 0.000 0.939 80 W N 1.836 123.143 121.300 0.011 0.000 3.631 80 W HA 0.667 5.327 4.660 -0.000 0.000 0.399 80 W C -0.342 176.174 176.519 -0.006 0.000 1.241 80 W CA -0.227 57.120 57.345 0.005 0.000 1.270 80 W CB -0.060 29.407 29.460 0.011 0.000 1.515 80 W HN 0.829 nan 8.180 nan 0.000 0.638 81 K N 1.853 122.412 120.400 0.265 0.000 2.335 81 K HA 0.113 4.433 4.320 -0.000 0.000 0.365 81 K C -0.838 175.745 176.600 -0.029 0.000 1.490 81 K CA -0.346 55.998 56.287 0.096 0.000 1.129 81 K CB 0.768 33.308 32.500 0.066 0.000 1.406 81 K HN 0.285 nan 8.250 nan 0.000 0.487 82 K N 1.528 121.889 120.400 -0.065 0.000 2.149 82 K HA 0.663 4.983 4.320 -0.000 0.000 0.245 82 K C -0.945 175.550 176.600 -0.175 0.000 1.024 82 K CA 0.205 56.351 56.287 -0.236 0.000 0.899 82 K CB 1.041 33.388 32.500 -0.256 0.000 1.038 82 K HN 0.560 nan 8.250 nan 0.000 0.496 83 A N 2.569 125.223 122.820 -0.278 0.000 2.562 83 A HA 0.224 4.544 4.320 -0.000 0.000 0.297 83 A C -0.803 176.663 177.584 -0.197 0.000 1.100 83 A CA -0.698 51.252 52.037 -0.144 0.000 0.914 83 A CB -0.164 18.772 19.000 -0.108 0.000 1.490 83 A HN 0.753 nan 8.150 nan 0.000 0.391 84 Y N 2.292 122.536 120.300 -0.092 0.000 2.060 84 Y HA 0.042 4.591 4.550 -0.000 0.000 0.276 84 Y C 1.754 177.602 175.900 -0.086 0.000 1.127 84 Y CA 2.233 60.283 58.100 -0.083 0.000 1.104 84 Y CB -0.318 38.108 38.460 -0.056 0.000 0.983 84 Y HN 1.687 nan 8.280 nan 0.000 0.483 85 V N 0.226 120.205 119.914 0.110 0.000 3.607 85 V HA -0.199 3.921 4.120 -0.000 0.000 0.511 85 V C -0.466 175.635 176.094 0.011 0.000 0.682 85 V CA -0.356 61.956 62.300 0.021 0.000 2.061 85 V CB -1.733 30.064 31.823 -0.043 0.000 2.480 85 V HN 0.691 nan 8.190 nan 0.000 0.511 86 T N 5.616 120.173 114.554 0.006 0.000 2.927 86 T HA 0.846 5.196 4.350 -0.000 0.000 0.281 86 T C 0.466 175.155 174.700 -0.018 0.000 0.998 86 T CA -0.309 61.790 62.100 -0.002 0.000 1.019 86 T CB 2.067 70.935 68.868 -0.000 0.000 1.061 86 T HN 0.939 nan 8.240 nan 0.000 0.518 87 L N 0.074 121.286 121.223 -0.018 0.000 3.468 87 L HA 0.666 5.006 4.340 -0.000 0.000 0.181 87 L C 0.867 177.733 176.870 -0.007 0.000 1.344 87 L CA 0.323 55.152 54.840 -0.018 0.000 1.236 87 L CB -1.082 40.962 42.059 -0.025 0.000 1.635 87 L HN 0.944 nan 8.230 nan 0.000 0.759 88 K N -1.615 118.783 120.400 -0.003 0.000 2.082 88 K HA 0.173 4.493 4.320 -0.000 0.000 0.249 88 K C -0.372 176.229 176.600 0.003 0.000 0.674 88 K CA -0.018 56.270 56.287 0.001 0.000 0.532 88 K CB 0.708 33.210 32.500 0.004 0.000 1.458 88 K HN 0.070 nan 8.250 nan 0.000 0.405 89 E N -0.959 119.244 120.200 0.005 0.000 3.203 89 E HA 0.181 4.530 4.350 -0.000 0.000 0.200 89 E C 1.275 177.880 176.600 0.009 0.000 1.089 89 E CA 0.436 56.839 56.400 0.006 0.000 1.430 89 E CB -0.577 29.125 29.700 0.004 0.000 1.328 89 E HN 0.619 nan 8.360 nan 0.000 0.580 90 G N 1.147 109.952 108.800 0.009 0.000 2.601 90 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.214 90 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.214 90 G C 0.051 174.960 174.900 0.016 0.000 1.132 90 G CA 1.000 46.107 45.100 0.012 0.000 0.761 90 G HN 0.271 nan 8.290 nan 0.000 0.550 91 Q N 0.122 119.933 119.800 0.018 0.000 2.337 91 Q HA 0.557 4.897 4.340 -0.000 0.000 0.264 91 Q C -0.730 175.286 176.000 0.025 0.000 1.007 91 Q CA -0.989 54.828 55.803 0.025 0.000 0.727 91 Q CB 1.094 29.849 28.738 0.028 0.000 1.256 91 Q HN 0.024 nan 8.270 nan 0.000 0.467 92 N N 1.738 120.455 118.700 0.028 0.000 2.443 92 N HA 0.283 5.023 4.740 -0.000 0.000 0.294 92 N C 0.562 176.095 175.510 0.038 0.000 1.289 92 N CA -0.748 52.318 53.050 0.026 0.000 0.966 92 N CB 0.372 38.871 38.487 0.021 0.000 1.122 92 N HN 0.490 nan 8.380 nan 0.000 0.569 93 L N 0.115 121.358 121.223 0.034 0.000 2.191 93 L HA -0.040 4.300 4.340 -0.000 0.000 0.212 93 L C 0.152 177.058 176.870 0.061 0.000 1.103 93 L CA 1.283 56.153 54.840 0.049 0.000 0.769 93 L CB -1.898 40.179 42.059 0.030 0.000 0.908 93 L HN 0.534 nan 8.230 nan 0.000 0.438 94 D N -1.666 118.764 120.400 0.051 0.000 3.565 94 D HA -0.302 4.338 4.640 -0.000 0.000 0.257 94 D C -0.046 176.303 176.300 0.083 0.000 1.938 94 D CA 1.029 55.075 54.000 0.078 0.000 1.130 94 D CB -0.654 40.209 40.800 0.105 0.000 0.859 94 D HN 0.053 nan 8.370 nan 0.000 1.039 95 F N 0.495 120.454 119.950 0.015 0.000 2.519 95 F HA 0.361 4.888 4.527 -0.000 0.000 0.381 95 F C 0.652 176.458 175.800 0.009 0.000 1.076 95 F CA 0.670 58.675 58.000 0.009 0.000 1.095 95 F CB -0.001 39.001 39.000 0.003 0.000 1.046 95 F HN 0.226 nan 8.300 nan 0.000 0.559 96 V N 3.622 123.486 119.914 -0.083 0.000 3.221 96 V HA 0.712 4.832 4.120 -0.000 0.000 0.299 96 V C -0.907 175.134 176.094 -0.090 0.000 1.594 96 V CA -0.297 62.003 62.300 -0.000 0.000 1.036 96 V CB 1.985 33.841 31.823 0.055 0.000 1.107 96 V HN 0.636 nan 8.190 nan 0.000 0.476 97 G N 0.708 109.489 108.800 -0.032 0.000 2.814 97 G HA2 0.620 4.580 3.960 -0.000 0.000 0.300 97 G HA3 0.620 4.580 3.960 -0.000 0.000 0.300 97 G C -0.048 174.846 174.900 -0.011 0.000 1.406 97 G CA 0.166 45.240 45.100 -0.042 0.000 1.041 97 G HN 1.287 nan 8.290 nan 0.000 0.532 98 G N 0.297 109.087 108.800 -0.016 0.000 2.594 98 G HA2 0.729 4.689 3.960 -0.000 0.000 0.243 98 G HA3 0.729 4.689 3.960 -0.000 0.000 0.243 98 G C 0.163 175.062 174.900 -0.002 0.000 1.229 98 G CA 0.579 45.680 45.100 0.002 0.000 0.843 98 G HN 1.622 nan 8.290 nan 0.000 0.578 99 A N 0.000 122.823 122.820 0.005 0.000 2.254 99 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 99 A CA 0.000 52.037 52.037 -0.001 0.000 0.836 99 A CB 0.000 19.000 19.000 0.001 0.000 0.831 99 A HN 0.000 nan 8.150 nan 0.000 0.486